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Abstract:
The electron density logarithm is closely connected to the Shannon
information entropy characterising the spread of the electron density.
It can be seen as the uncertainty to predict the position of an
electron. The position uncertainty curvature, defined as the negative of
the Laplacian of the electron density logarithm, describes regions of
space where the uncertainty of the electron position is higher,
respectively lower, than the average in the surrounding. The atomic
shells can be located in regions of high-position uncertainty curvature,
thus resolving the atomic shell structure of the atoms Li to Xe. The
shell boundaries are given as minima of the uncertainty curvature. This
indicator, based alone on the electron density, is suitable to describe
the bonding situation in molecules and solids.
